4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one

C14H20O4S — CID 20802088

IUPAC4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
SMILESCOC(CCS(=O)(=O)c1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C14H20O4S/c1-11-4-6-14(7-5-11)19(16,17)9-8-13(18-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3
InChIKeyLCYVWYKZDGAHMP-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.15
Rot. Bonds7

About 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one

4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one (PubChem CID 20802088) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
PubChem CID20802088
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
SMILESCOC(CCS(=O)(=O)c1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C14H20O4S/c1-11-4-6-14(7-5-11)19(16,17)9-8-13(18-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3
InChIKeyLCYVWYKZDGAHMP-UHFFFAOYSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
(p-Tolylsulphonyl)acetone
CID 79327
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Sbb058976
CID 264831
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
4-Tosylbutan-2-one
CID 684064
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The IUPAC name of 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one (CID 20802088) is 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one.
What is the SMILES notation for 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The canonical SMILES for 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one is COC(CCS(=O)(=O)c1ccc(C)cc1)CC(C)=O.
What is the InChIKey of 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The InChIKey is LCYVWYKZDGAHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-4-6-14(7-5-11)19(16,17)9-8-13(18-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one has a molecular weight of 284.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one is sourced from PubChem (CID 20802088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).